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A critical review on the use of DP4+ in the structural elucidation of natural products: the good, the bad and the ugly. A practical guide

https://doi.org/10.1039/d1np00030f
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inferredcites →https://doi.org/10.1016/j.fitote.2020.104545openalex-snapshot
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Sesquiterpenoids from Pilea aquarum subsp. brevicornuta
inferredcites →https://doi.org/10.1016/j.tet.2020.131204openalex-snapshot
Nupharanin, the first ellagitannin with 1,4-dehydrohexahydroxydiphenoyl-α-d-glucopyranose from Nuphar japonicum
inferredcites →https://doi.org/10.1016/j.tet.2020.131475openalex-snapshot
Phomopsisins A–C: Three new cytochalasans from the plant endophytic fungus Phomopsis sp. sh917
inferredcites →https://doi.org/10.1016/j.tet.2020.131516openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.tet.2020.131520openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.tetlet.2017.04.096openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.tetlet.2019.06.025openalex-snapshot
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NMR Calculations with Quantum Methods: Development of New Tools for Structural Elucidation and Beyond
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Highly Sensitive, Simple, and Cost- and Time-Effective Method to Determine the Absolute Configuration of a Secondary Alcohol Using Competing Enantioselective Acylation Coupled with LC/MS
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Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules
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Microketides A and B, Polyketides from a Gorgonian-Derived Microsphaeropsis sp. Fungus
inferredcites →https://doi.org/10.1021/acs.jnatprod.0c00165openalex-snapshot
Modified Fusicoccane-Type Diterpenoids from Alternaria brassicicola
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Antifungal Phenols from Woodfordia uniflora Collected in Oman
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Penithoketone and Penithochromones A–L, Polyketides from the Deep-Sea-Derived Fungus Penicillium thomii YPGA3
inferredcites →https://doi.org/10.1021/acs.jnatprod.0c00623openalex-snapshot
Structures of N -Hydroxy-Type Tetrodotoxin Analogues and Bicyclic Guanidinium Compounds Found in Toxic Newts
inferredcites →https://doi.org/10.1021/acs.jnatprod.0c00673openalex-snapshot
Calvatianone, a Sterol Possessing a 6/5/6/5-Fused Ring System with a Contracted Tetrahydrofuran B-Ring, from the Fruiting Bodies of Calvatia nipponica
inferredcites →https://doi.org/10.1021/acs.jnatprod.0c00675openalex-snapshot
4-Hydroxy Pyridones from Heterologous Expression and Cultivation of the Native Host
inferredcites →https://doi.org/10.1021/acs.jnatprod.0c00691openalex-snapshot
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Terphenyl Derivatives from Allantophomopsis lycopodina
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Antimalarial Activities of Alkyl Cyclohexenone Derivatives Isolated from the Leaves of Poupartia borbonica
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Can Stereoclusters Separated by Two Methylene Groups Be Related by DFT Studies? The Case of the Cytotoxic Meroditerpenes Halioxepines
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inferredcites →https://doi.org/10.1021/acs.jnatprod.8b00245openalex-snapshot
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inferredcites →https://doi.org/10.1021/acs.jnatprod.8b00571openalex-snapshot
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Osteoclastogenesis Regulation Metabolites from the Coral-Associated Fungus Pseudallescheria boydii TW-1024-3
inferredcites →https://doi.org/10.1021/acs.jnatprod.9b00142openalex-snapshot
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inferredcites →https://doi.org/10.1021/acs.jnatprod.9b00208openalex-snapshot
Terpenoids from the Stems of Fissistigma polyanthoides and Their Anti-Inflammatory Activity
inferredcites →https://doi.org/10.1021/acs.jnatprod.9b00259openalex-snapshot
Raistrickindole A, an Anti-HCV Oxazinoindole Alkaloid from Penicillium raistrickii IMB17-034
inferredcites →https://doi.org/10.1021/acs.jnatprod.9b00481openalex-snapshot
Bioactive Streptoglutarimides A–J from the Marine-Derived Streptomyces sp. ZZ741
inferredcites →https://doi.org/10.1021/acs.jnatprod.9b00857openalex-snapshot
Dammarane-Type Triterpenoids from the Roots of Rhus chinensis and Their Preventive Effects on Zebrafish Heart Failure and Thrombosis
inferredcites →https://doi.org/10.1021/acs.jnatprod.9b00902openalex-snapshot
Structure Reassignment of Echinosulfone A and the Echinosulfonic Acids A–D Supported by Single-Crystal X-ray Diffraction and Density Functional Theory Analysis
inferredcites →https://doi.org/10.1021/acs.jnatprod.9b01109openalex-snapshot
Antiausterity Activity of Secondary Metabolites from the Roots of Ferula hezarlalehzarica against the PANC-1 Human Pancreatic Cancer Cell Line
inferredcites →https://doi.org/10.1021/acs.jnatprod.9b01119openalex-snapshot
Renoprotective Mono- and Triterpenoids from the Fruit of Gardenia jasminoides
inferredcites →https://doi.org/10.1021/acs.jnatprod.9b01120openalex-snapshot
Megastigmane Derivatives from the Cladodes of Opuntia humifusa and Their Nitric Oxide Inhibitory Activities in Macrophages
inferredcites →https://doi.org/10.1021/acs.jnatprod.9b01165openalex-snapshot
Cytotoxic Nitrogenated Azaphilones from the Deep-Sea-Derived Fungus Chaetomium globosum MP4-S01‑7
inferredcites →https://doi.org/10.1021/acs.joc.0c00581openalex-snapshot
Hypervalent Iodine Mediated Oxidative Cyclization of Acrylamide N-Carbamates to 5,5-Disubstituted Oxazolidine-2,4-diones
inferredcites →https://doi.org/10.1021/acs.joc.0c00842openalex-snapshot
Meroapplanins A–E: Five Meroterpenoids with a 2,3,4,5-Tetrahydropyridine Motif from Ganoderma applanatum
inferredcites →https://doi.org/10.1021/acs.joc.0c00949openalex-snapshot
Baphicacanthcusines A–E, Bisindole Alkaloids from the Leaves of Baphicacanthus cusia (Nees) Bremek
inferredcites →https://doi.org/10.1021/acs.joc.0c01563openalex-snapshot
In Silico Reassignment of (+)-Diplopyrone by NMR Calculations: Use of a DP4/J-DP4/DP4+/DIP Tandem to Revise Both Relative and Absolute Configuration
inferredcites →https://doi.org/10.1021/acs.joc.0c02049openalex-snapshot
Asperfloketals A and B, the First Two Ergostanes with Rearranged A and D Rings: From the Sponge-Associated Aspergillus flocculosus 16D-1
inferredcites →https://doi.org/10.1021/acs.joc.0c02060openalex-snapshot
Nebulosins: Trisubstituted Thiolane Natural Products from the Northeastern Atlantic Annelid Eupolymnia nebulosa
inferredcites →https://doi.org/10.1021/acs.joc.1c00987openalex-snapshot
Sensitivity Analysis of DP4+ with the Probability Distribution Terms: Development of a Universal and Customizable Method
inferredcites →https://doi.org/10.1021/acs.joc.5b01663openalex-snapshot
GIAO C–H COSY Simulations Merged with Artificial Neural Networks Pattern Recognition Analysis. Pushing the Structural Validation a Step Forward
inferredcites →https://doi.org/10.1021/acs.joc.5b02396openalex-snapshot
Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts
inferredcites →https://doi.org/10.1021/acs.joc.6b00695openalex-snapshot
PPAR Modulating Polyketides from a Chinese Plakortis simplex and Clues on the Origin of Their Chemodiversity
inferredcites →https://doi.org/10.1021/acs.joc.6b02129openalex-snapshot
Determination of the Relative Configuration of Terminal and Spiroepoxides by Computational Methods. Advantages of the Inclusion of Unscaled Data
inferredcites →https://doi.org/10.1021/acs.joc.7b00188openalex-snapshot
High-Throughput in Silico Structure Validation and Revision of Halogenated Natural Products Is Enabled by Parametric Corrections to DFT-Computed 13 C NMR Chemical Shifts and Spin–Spin Coupling Constants
inferredcites →https://doi.org/10.1021/acs.joc.7b00228openalex-snapshot
Svetamycins A–G, Unusual Piperazic Acid-Containing Peptides from Streptomyces sp.
inferredcites →https://doi.org/10.1021/acs.joc.7b01378openalex-snapshot
Catalytic Asymmetric Synthesis and Stereochemical Revision of (+)-Cryptoconcatone H
inferredcites →https://doi.org/10.1021/acs.joc.7b02421openalex-snapshot
Catalyst-Controlled Stereoselective Synthesis Secures the Structure of the Antimalarial Isocyanoterpene Pustulosaisonitrile-1
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Synthesis of Triazole Derivatives of Levoglucosenone As Promising Anticancer Agents: Effective Exploration of the Chemical Space through retro-aza-Michael//aza-Michael Isomerizations
inferredcites →https://doi.org/10.1021/acs.joc.8b00338openalex-snapshot
DiCE: Diastereomeric in Silico Chiral Elucidation, Expanded DP4 Probability Theory Method for Diastereomer and Structural Assignment
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Revisiting the Long-Range Perlin Effect in a Conformationally Constrained Oxocane
inferredcites →https://doi.org/10.1021/acs.joc.8b01738openalex-snapshot
Diaporindenes A–D: Four Unusual 2,3-Dihydro-1 H -indene Analogues with Anti-inflammatory Activities from the Mangrove Endophytic Fungus Diaporthe sp. SYSU-HQ3
inferredcites →https://doi.org/10.1021/acs.joc.8b01749openalex-snapshot
General Quantum-Based NMR Method for the Assignment of Absolute Configuration by Single or Double Derivatization: Scope and Limitations
inferredcites →https://doi.org/10.1021/acs.joc.8b02665openalex-snapshot
Maximumins A–D, Rearranged Labdane-Type Diterpenoids with Four Different Carbon Skeletons from Amomum maximum
inferredcites →https://doi.org/10.1021/acs.joc.8b02764openalex-snapshot
Irpexolidal Represents a Class of Triterpenoid from the Fruiting Bodies of the Medicinal Fungus Irpex lacteus
inferredcites →https://doi.org/10.1021/acs.joc.8b03218openalex-snapshot
Antibacterial Oligomeric Polyphenols from the Green Alga Cladophora socialis
inferredcites →https://doi.org/10.1021/acs.joc.9b00884openalex-snapshot
Peyssonnosides A–B, Unusual Diterpene Glycosides with a Sterically Encumbered Cyclopropane Motif: Structure Elucidation Using an Integrated Spectroscopic and Computational Workflow
inferredcites →https://doi.org/10.1021/acs.joc.9b00969openalex-snapshot
Structure Validation of Complex Natural Products: Time to Change the Paradigm. What did Synthesis of Alstofolinine A Prove?
inferredcites →https://doi.org/10.1021/acs.joc.9b01229openalex-snapshot
(±)-Alternarlactones A and B, Two Antiparasitic Alternariol-like Dimers from the Fungus Alternaria alternata P1210 Isolated from the Halophyte Salicornia sp.
inferredcites →https://doi.org/10.1021/acs.joc.9b02085openalex-snapshot
Computational and Experimental Analysis on the Conformational Preferences of Anticancer Saponin OSW-1
inferredcites →https://doi.org/10.1021/acs.orglett.0c00898openalex-snapshot
Terpenoids from Resina Commiphora Regulating Lipid Metabolism via Activating PPARα and CPT1 Expression
inferredcites →https://doi.org/10.1021/acs.orglett.0c01001openalex-snapshot
The Risks of Automation: A Study on DFT Energy Miscalculations and Its Consequences in NMR-based Structural Elucidation
inferredcites →https://doi.org/10.1021/acs.orglett.0c01155openalex-snapshot
Quantum Mechanical–NMR-Aided Configuration and Conformation of Two Unreported Macrocycles Isolated from the Soft Coral Lobophytum sp.: Energy Calculations versus Coupling Constants
inferredcites →https://doi.org/10.1021/acs.orglett.0c01411openalex-snapshot
Waikikiamides A–C: Complex Diketopiperazine Dimer and Diketopiperazine–Polyketide Hybrids from a Hawaiian Marine Fungal Strain Aspergillus sp. FM242
inferredcites →https://doi.org/10.1021/acs.orglett.0c02676openalex-snapshot
Euphopias A–C: Three Rearranged Jatrophane Diterpenoids with Tricyclo[8.3.0.02,7]tridecane and Tetracyclo[11.3.0.02,10.03,7]hexadecane Cores from Euphorbia helioscopia
inferredcites →https://doi.org/10.1021/acs.orglett.0c02709openalex-snapshot
Pegaharmols A–B, Axially Chiral β-Carboline-quinazoline Dimers from the Roots of Peganum harmala
inferredcites →https://doi.org/10.1021/acs.orglett.6b00342openalex-snapshot
Gold(I)-Catalyzed Inter- and Intramolecular Additions of Carbonyl Compounds to Allenenes
inferredcites →https://doi.org/10.1021/acs.orglett.6b02832openalex-snapshot
Lanesoic Acid: A Cytotoxic Zwitterion from Theonella sp.
inferredcites →https://doi.org/10.1021/acs.orglett.6b03318openalex-snapshot
Computational Chemistry Driven Solution to Rubriflordilactone B
inferredcites →https://doi.org/10.1021/acs.orglett.7b02181openalex-snapshot
Phainanolide A, Highly Modified and Oxygenated Triterpenoid from Phyllanthus hainanensis
inferredcites →https://doi.org/10.1021/acs.orglett.7b03706openalex-snapshot
Synthesis of Thelepamide via Catalyst-Controlled 1,4-Addition of Cysteine Derivatives and Structure Revision of Thelepamide
inferredcites →https://doi.org/10.1021/acs.orglett.8b02207openalex-snapshot
Computationally Assisted Assignment of the Kadsuraols, a Class of Chemopreventive Agents for the Control of Liver Cancer
inferredcites →https://doi.org/10.1021/acs.orglett.8b02530openalex-snapshot
Biosynthesis-Inspired Approach to Kujounin A2 Using a Stereoselective Tsuji–Trost Alkylation
inferredcites →https://doi.org/10.1021/acs.orglett.8b02845openalex-snapshot
Premnafulvol A: A Diterpenoid with a 6/5/7/3-Fused Tetracyclic Core and Its Biosynthetically Related Analogues from Premna fulva
inferredcites →https://doi.org/10.1021/acs.orglett.8b03323openalex-snapshot
Purpurolide A, 5/5/5 Spirocyclic Sesquiterpene Lactone in Nature from the Endophytic Fungus Penicillium purpurogenum
inferredcites →https://doi.org/10.1021/acs.orglett.9b00385openalex-snapshot
Isocoumarindole A, a Chlorinated Isocoumarin and Indole Alkaloid Hybrid Metabolite from an Endolichenic Fungus Aspergillus sp.
inferredcites →https://doi.org/10.1021/acs.orglett.9b01193openalex-snapshot
Combining the Power of J Coupling and DP4 Analysis on Stereochemical Assignments: The J -DP4 Methods
inferredcites →https://doi.org/10.1021/acs.orglett.9b02552openalex-snapshot
Xylarichalasin A, a Halogenated Hexacyclic Cytochalasan from the Fungus Xylaria cf. curta
inferredcites →https://doi.org/10.1021/acs.orglett.9b02856openalex-snapshot
Characterization by Empirical and Computational Methods of Dictyospiromide, an Intriguing Antioxidant Alkaloid from the Marine Alga Dictyota coriacea
inferredcites →https://doi.org/10.1021/acs.orglett.9b03216openalex-snapshot
Characterization of Leptazolines A–D, Polar Oxazolines from the Cyanobacterium Leptolyngbya sp., Reveals a Glitch with the “Willoughby–Hoye” Scripts for Calculating NMR Chemical Shifts
inferredcites →https://doi.org/10.1021/acs.orglett.9b03866openalex-snapshot
Redefining the Impact of Boltzmann Analysis in the Stereochemical Assignment of Polar and Flexible Molecules by NMR Calculations
inferredcites →https://doi.org/10.1021/acs.orglett.9b04008openalex-snapshot
Structural Revision and Absolute Configuration of Burnettramic Acid A
inferredcites →https://doi.org/10.1021/acs.orglett.9b04029openalex-snapshot
Jatrofolianes A and B: Two Highly Modified Lathyrane Diterpenoids from Jatropha gossypiifolia
inferredcites →https://doi.org/10.1021/acschembio.7b00268openalex-snapshot
Unexpected Biotransformation of the HDAC Inhibitor Vorinostat Yields Aniline-Containing Fungal Metabolites
inferredcites →https://doi.org/10.1021/acsomega.0c01019openalex-snapshot
Dimeric Diarylheptanoids with Neuroprotective Activities from Rhizomes of Alpinia officinarum
inferredcites →https://doi.org/10.1021/acsomega.7b00641openalex-snapshot
Cytotoxic Spiroepoxide Lactone and Its Putative Biosynthetic Precursor from Goniobranchus Splendidus
inferredcites →https://doi.org/10.1021/cr200106vopenalex-snapshot
Computational Prediction of 1 H and 13 C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry
inferredcites →https://doi.org/10.1021/ja105035ropenalex-snapshot
Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability
inferredcites →https://doi.org/10.1021/jacs.8b11403openalex-snapshot
Computationally Assisted Discovery and Assignment of a Highly Strained and PANC-1 Selective Alkaloid from Alaska’s Deep Ocean
inferredcites →https://doi.org/10.1021/jacs.9b07512openalex-snapshot
Total Synthesis and Structural Validation of Phosdiecin A via Asymmetric Alcohol-Mediated Carbonyl Reductive Coupling
inferredcites →https://doi.org/10.1021/jo402627sopenalex-snapshot
Analysis of Seven-Membered Lactones by Computational NMR Methods: Proton NMR Chemical Shift Data are More Discriminating than Carbon
inferredcites →https://doi.org/10.1021/jo900408dopenalex-snapshot
Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation
inferredcites →https://doi.org/10.1021/jp810292nopenalex-snapshot
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
inferredcites →https://doi.org/10.1021/ol052154vopenalex-snapshot
Systematic Assignment of the Configuration of Flexible Natural Products by Spectroscopic and Computational Methods: The Bistramide C Analysis
inferredcites →https://doi.org/10.1038/s41467-020-18093-5openalex-snapshot
Relative configuration of micrograms of natural compounds using proton residual chemical shift anisotropy
inferredcites →https://doi.org/10.1038/s41598-017-10537-1openalex-snapshot
NF-κB inhibitors, unique γ-pyranol-γ-lactams with sulfide and sulfoxide moieties from Hawaiian plant Lycopodiella cernua derived fungus Paraphaeosphaeria neglecta FT462
inferredcites →https://doi.org/10.1039/b809658aopenalex-snapshot
Structural revisions of natural products by total synthesis
inferredcites →https://doi.org/10.1039/c3ob40843dopenalex-snapshot
Successful combination of computationally inexpensive GIAO 13C NMR calculations and artificial neural network pattern recognition: a new strategy for simple and rapid detection of structural misassignments
inferredcites →https://doi.org/10.1039/c5cc07141kopenalex-snapshot
Same data, different structures: diastereoisomers with substantially identical NMR data from nature
inferredcites →https://doi.org/10.1039/c6np00093bopenalex-snapshot
Crinoids: ancient organisms, modern chemistry
inferredcites →https://doi.org/10.1039/c7ob02916kopenalex-snapshot
Structural revision of two unusual rhamnofolane diterpenes, curcusones I and J, by means of DFT calculations of NMR shifts and coupling constants
inferredcites →https://doi.org/10.1039/c7sc04249copenalex-snapshot
Beyond optical rotation: what's left is not always right in total synthesis
inferredcites →https://doi.org/10.1039/c8np00011eopenalex-snapshot
Recent trends in the structural revision of natural products
inferredcites →https://doi.org/10.1039/c8qo01007bopenalex-snapshot
Maoeriocalysins A–D, four novel ent -kaurane diterpenoids from Isodon eriocalyx and their structure determination utilizing quantum chemical calculation in conjunction with quantitative interproton distance analysis
inferredcites →https://doi.org/10.1039/c8qo01147hopenalex-snapshot
Structurally diverse diketopiperazine alkaloids from the marine-derived fungus Aspergillus versicolor SCSIO 41016
inferredcites →https://doi.org/10.1039/c8ra04226hopenalex-snapshot
Albatredines A and B, a pair of epimers with unusual natural heterocyclic skeletons from edible mushroom Albatrellus confluens
inferredcites →https://doi.org/10.1039/c8ra10329aopenalex-snapshot
Secondary metabolites from the endolichenic fungus Ophiosphaerella korrae
inferredcites →https://doi.org/10.1039/c9ob00840copenalex-snapshot
The optimal DFT approach in DP4 NMR structure analysis – pushing the limits of relative configuration elucidation
inferredcites →https://doi.org/10.1039/c9ob01552copenalex-snapshot
Curtachalasins, immunosuppressive agents from the endophytic fungus Xylaria cf. curta
inferredcites →https://doi.org/10.1039/c9ob02010aopenalex-snapshot
Stereochemistry of spongosoritins: beyond optical rotation
inferredcites →https://doi.org/10.1039/c9qo00281bopenalex-snapshot
Synergistic use of NMR computation and quantitative interproton distance analysis in the structural determination of neokadcoccitane A, a rearranged triterpenoid featuring an aromatic ring D from Kadsura coccinea
inferredcites →https://doi.org/10.1039/c9qo00775jopenalex-snapshot
Novel anthraquinone derivatives as inhibitors of protein tyrosine phosphatases and indoleamine 2,3-dioxygenase 1 from the deep-sea derived fungus Alternaria tenuissima DFFSCS013
inferredcites →https://doi.org/10.1039/c9qo01046gopenalex-snapshot
Commiphorines A and B, unprecedented sesquiterpenoid dimers from Resina Commiphora with striking activities on anti-inflammation and lipogenesis inhibition
inferredcites →https://doi.org/10.1039/c9ra02647aopenalex-snapshot
Cytotoxic metabolites from the endophytic fungus Chaetomium globosum 7951
inferredcites →https://doi.org/10.1039/c9sc04697fopenalex-snapshot
Secondary amine selective Petasis (SASP) bioconjugation
inferredcites →https://doi.org/10.1039/d0nj01396jopenalex-snapshot
Unraveling the helianane family: a complementary quantum mechanical study
inferredcites →https://doi.org/10.1039/d0ob00474jopenalex-snapshot
Highly modified steroids from Inonotus obliquus
inferredcites →https://doi.org/10.1039/d0qo00093kopenalex-snapshot
Tricarabrols A–C, three anti-inflammatory sesquiterpene lactone trimers featuring a methylene-tethered linkage from Carpesium faberi
inferredcites →https://doi.org/10.1039/d0qo00152jopenalex-snapshot
Hyperforones A–C, benzoyl-migrated [5.3.1]-type polycyclic polyprenylated acylphloroglucinols from Hypericum forrestii
inferredcites →https://doi.org/10.1039/d0qo00301hopenalex-snapshot
Roquefornine A, a sesterterpenoid with a 5/6/5/5/6-fused ring system from the fungus Penicillium roqueforti YJ-14
inferredcites →https://doi.org/10.1039/d0qo00656dopenalex-snapshot
Spiromyrrhenes A–D: unprecedented diterpene–sesquiterpene heterodimers as intermolecular [4 + 2] cycloaddition products from Resina Commiphora that inhibit tumor stemness in esophageal cancer
inferredcites →https://doi.org/10.1039/d0qo00735hopenalex-snapshot
Spirodesertols A and B, two highly modified spirocyclic diterpenoids with an unprecedented 6-isopropyl-3 H -spiro[benzofuran-2,1′-cyclohexane] motif from Salvia deserta
inferredcites →https://doi.org/10.1039/d0ra03725gopenalex-snapshot
TDDFT-ECD and DFT-NMR studies of thaigranatins A–E and granatumin L isolated from Xylocarpus granatum
inferredcites →https://doi.org/10.1039/d0sc00442aopenalex-snapshot
DP4-AI automated NMR data analysis: straight from spectrometer to structure
inferredcites →https://doi.org/10.1055/s-0037-1611708openalex-snapshot
Palladium-Catalyzed Formation of Substituted Tetrahydropyrans: Mechanistic Insights and Structural Revision of Natural Products
inferredcites →https://doi.org/10.1080/14786419.2018.1493590openalex-snapshot
The absolute configuration of anti-Vibrio citrinin dimeric derivative by VCD, ECD and NMR methods
inferredcites →https://doi.org/10.1080/14786419.2019.1633646openalex-snapshot
Cochliomycin G, a 14-membered resorcylic acid lactone from a marine-derived fungus Cochliobolus lunatus
showing the first 200 of 233 · page through all 233

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1016/j.phytochem.2022.113138zenodo-depositor-declared
Polyketides, diketopiperazines and an isochromanone from the marine-derived fungal strain Fusarium graminearum FM1010 from Hawaii
inferred← citeshttps://doi.org/10.1016/j.phytochem.2022.113181zenodo-depositor-declared
Diterpenoids and p-methoxycinnamic acid diol esters from Kaempferia saraburiensis Picheans. (Zingiberaceae): Structural assignment of saraburol and their biological activities
inferred← citeshttps://doi.org/10.1002/9781119802280.ch13openalex-snapshot
NMR for Stereochemical Elucidation
inferred← citeshttps://doi.org/10.1002/9781119855668.ch8openalex-snapshot
NMR Prediction with Computational Chemistry
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Phosphorane‐Promoted C−C Coupling during Aryne Annulations
inferred← citeshttps://doi.org/10.1002/ange.202500124openalex-snapshot
Total Synthesis of the Marine Diterpenoids Caucanolide E and F by Alkyne gem‐Hydrogenation: Rigorous Reassignment of Two Almost Indistinguishable Diastereomers
inferred← citeshttps://doi.org/10.1002/ange.2111490openalex-snapshot
Anisotropic NMR as a Crucial Tool for Differentiation of Epimers With High Conformational Flexibility
inferred← citeshttps://doi.org/10.1002/anie.202109082openalex-snapshot
Forrestiacids A and B, Pentaterpene Inhibitors of ACL and Lipogenesis: Extending the Limits of Computational NMR Methods in the Structure Assignment of Complex Natural Products
inferred← citeshttps://doi.org/10.1002/anie.202318774openalex-snapshot
Phosphorane‐Promoted C−C Coupling during Aryne Annulations
inferred← citeshttps://doi.org/10.1002/anie.202500124openalex-snapshot
Total Synthesis of the Marine Diterpenoids Caucanolide E and F by Alkyne gem‐Hydrogenation: Rigorous Reassignment of Two Almost Indistinguishable Diastereomers
inferred← citeshttps://doi.org/10.1002/anie.2111490openalex-snapshot
Anisotropic NMR as a Crucial Tool for Differentiation of Epimers With High Conformational Flexibility
inferred← citeshttps://doi.org/10.1002/cbdv.202100917openalex-snapshot
Alashanoids O–S, seco‐Humulane and Eremophilane Sesquiterpenoids from Syringa pinnatifolia
inferred← citeshttps://doi.org/10.1002/cbdv.202200245openalex-snapshot
Syringenes M – Q, Eremophilane Sesquiterpenoid Dimers from the Peeled Stems ofSyringa pinnatifolia
inferred← citeshttps://doi.org/10.1002/cbdv.202200403openalex-snapshot
Two New Nor‐seco‐Isodhilarane‐Type Meroterpenoids from the Endophytic Fungus Penicillium purpurogenum
inferred← citeshttps://doi.org/10.1002/cbdv.202200898openalex-snapshot
Lipskynoids A–G, New Acyclic Diterpenes from the Flowers ofCarpesium lipskyi
inferred← citeshttps://doi.org/10.1002/cbdv.202300715openalex-snapshot
Genome Mining and Molecular Networking Guided Isolation of Antimycin Analogs with Antifeedant Activities from the Deep‐Sea‐Derived Streptomyces sp. NA13
inferred← citeshttps://doi.org/10.1002/cbdv.202400327openalex-snapshot
Four New Isocoumarins from the Mangrove Fungus Alternaria Malorum with Antimicrobial Activities
inferred← citeshttps://doi.org/10.1002/cbdv.202401641openalex-snapshot
Minor Humulane and Eremophilane Sesquiterpenoids from Syringa pinnatifolia and Their Protective Effect Against Oxidative Injuries in H9c2 Cells
inferred← citeshttps://doi.org/10.1002/cbdv.202500201openalex-snapshot
New Azaphilone Derivatives from the Deep‐sea Fungus Talaromyces indigoticus FS688
inferred← citeshttps://doi.org/10.1002/cbdv.202501871openalex-snapshot
Diverse Sesquiterpenoids From the Aerial Parts of Inula japonica Thunb. and Their Cytotoxic Activities
inferred← citeshttps://doi.org/10.1002/ceur.202500074openalex-snapshot
Anisotropic Nuclear Magnetic Resonance Spectroscopy and Density Functional Theory Methodologies Combine with CASE‐3D Analysis for Unambiguous Diastereomeric Differentiation of AMG 176 Macrocycles
inferred← citeshttps://doi.org/10.1002/ceur.202500345openalex-snapshot
Total Synthesis and Complete Stereochemical Assignment of Amphirionin‐5, a Potent Natural Osteoblasts Proliferator
inferred← citeshttps://doi.org/10.1002/chem.202300420openalex-snapshot
Breaking the DFT Energy Bias Caused by Intramolecular Hydrogen‐Bonding Interactions with MESSI, A Structural Elucidation Method Inspired by Wisdom of Crowd Theory**
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In Quest for Polyenic Macrolactam JBIR‐150 Identity: Stereoselective Synthesis of DP4+‐Based Purported Structure and Biogenetically Inspired Positional Stereoisomers
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Synthesis of Cyclobutane‐Containing Tricyclic β‐Lactams Based on a Saturated Scaffold Enabled by Iron‐catalysed [2 + 2]‐Cycloaddition
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In DFT We Trust: Exhaustive Exploration of 1,3‐Dipolar Cycloadditions Between Nitrones and Levoglucosenone Exposes a Curious Case of Conformational Dynamics
inferred← citeshttps://doi.org/10.1002/ejoc.70416openalex-snapshot
Elucidation of the Conformational Rate Processes of the Macrocyclic Lactone (–)‐Nonenolide Through Variable Temperature NMR, Quantum Mechanics, and Molecular Dynamics
inferred← citeshttps://doi.org/10.1002/ejoc.70460openalex-snapshot
Configurational Reassignment of (+)‐Polycitorol A and (−)‐Polycitorol B by Nuclear Magnetic Resonance Spectroscopic Analysis, Theoretical Calculation, and Total Synthesis
inferred← citeshttps://doi.org/10.1002/ejoc.70601openalex-snapshot
Addition Reaction of Thiols to Carbohydrate Vinyl Azides: Synthesis of Unusual Sugar Derivatives Containing Thioaminal‐Like Motifs
inferred← citeshttps://doi.org/10.1002/mrc.5230openalex-snapshot
Revisiting the structure of Heliannuol L: A computational approach
inferred← citeshttps://doi.org/10.1002/mrc.5261openalex-snapshot
Combined application of DP4+ and ANN‐PRA to determine the relative configuration of natural products: The alpha‐bisabol case study
inferred← citeshttps://doi.org/10.1002/mrc.5445openalex-snapshot
Deciphering molecular structures: NMR spectroscopy and quantum mechanical insights of halogenated 4 H ‐Chromenediones
inferred← citeshttps://doi.org/10.1002/mrc.5491openalex-snapshot
To Gibbs or Not to Gibbs Effect of Entropic Contribution in the NMR Calculations of Flexible and Polar Molecules—Updating the DP4+App
inferred← citeshttps://doi.org/10.1002/mrc.5501openalex-snapshot
Structure Elucidation of New Kavalactone Dimers From Alpinia zerumbet Pericarps Using NMR Calculations
inferred← citeshttps://doi.org/10.1002/mrc.70027openalex-snapshot
Structure Elucidation of a Regioisomer and Another Proton‐Deficient Breitfussin Analogue Using Anisotropic NMR
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Novel tetronamides derived from mucobromic acid: synthesis, structural elucidation, DFT calculations and phytotoxic activity
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Synthesis of Levoglucosenone‐derived Thiosemicarbazones as Promising Antituberculosis Agents
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NMR Studies on Natural Product—Stereochemical Determination and Conformational Analysis in Solution and in Membrane
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Characterization of a bioactive meroterpenoid isolated from the marine-derived fungus Talaromyces sp.
inferred← citeshttps://doi.org/10.1007/s00894-025-06547-wopenalex-snapshot
Stereochemical determination of hydroxylated derivatives of progesterone using DFT NMR calculations and DP4+ probability
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Frontier studies on natural products: moving toward paradigm shifts
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Impact of dispersion correction in DFT-enhanced anisotropic NMR for stereochemical elucidation of flexible marine natural products
inferred← citeshttps://doi.org/10.1016/b978-0-32-390644-9.00010-xopenalex-snapshot
Spectroscopic Analysis: Diastereomeric Derivatization for Spectroscopy
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Structural elucidation of two intricate polycyclic polyprenylated acylphloroglucinols using quantum chemical calculations and their hypoglycemic activities
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Structurally diverse brefeldin A derivatives as potent and selective acetylcholinesterase inhibitors from an endophytic fungus Penicillium brefeldianum F4a
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Absolute configuration of cyclopropanes and the structural revision of pyrones from Marine-derived fungus Stagonospora sp. SYSU-MS7888
inferred← citeshttps://doi.org/10.1016/j.bioorg.2023.107025openalex-snapshot
Penicimides A and B, two novel diels–alder [4 + 2] cycloaddition ergosteroids from Penicillium herquei
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New sesquiterpenes and viridin derivatives from Penicillium sp. Ameliorates NAFLD by regulating the PINK1/Parkin mitophagy pathway
inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.108321openalex-snapshot
Analgesic C20-diterpenoid alkaloids from the lateral roots of Aconitum carmichaelii Debeaux: Natural inhibitors of NLRP3 activation
inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.109443openalex-snapshot
Screening of novel VEGFR-2-targeting sesquiterpenes from Lindera aggregata and anti-angiogenesis assay
inferred← citeshttps://doi.org/10.1016/j.bmcl.2024.129650openalex-snapshot
Cytotoxic leuconoxine-type diazaspiroindole alkaloids isolated from Cryptolepis dubia
inferred← citeshttps://doi.org/10.1016/j.cclet.2021.12.009openalex-snapshot
Forrestiacids C and D, unprecedented triterpene-diterpene adducts from Pseudotsuga forrestii
inferred← citeshttps://doi.org/10.1016/j.chemphys.2026.113346openalex-snapshot
An analysis of implicit and explicit solvent model effects on DFT calculation of relative energies and 1H NMR chemical shifts for conformers of α-bisabolol in choroform solution
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From implicit prioritization to auditable decisions in natural product drug discovery
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Hosimosines A-E, structurally diverse cytisine derivatives from the seeds of Ormosia hosiei Hemsl. et Wils
inferred← citeshttps://doi.org/10.1016/j.fitote.2023.105662openalex-snapshot
Secondary metabolites from Aspergillus terreus F6-3, a marine fungus associated with Johnius belengerii
inferred← citeshttps://doi.org/10.1016/j.fitote.2025.106435openalex-snapshot
Six new compounds with neuroprotective activity from the leaves of Paeonia lactiflora Pall
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Recent advances in computational prediction of molecular properties in food chemistry
inferred← citeshttps://doi.org/10.1016/j.jsps.2023.101936openalex-snapshot
Density functional theory (DFT), molecular docking, and xanthine oxidase inhibitory studies of dinaphthodiospyrol S from Diospyros kaki L
inferred← citeshttps://doi.org/10.1016/j.microc.2024.111086openalex-snapshot
Research on hot spot tracking and development trend of NMR quantum chemical calculation in structure elucidation: A bibliometric analysis
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.136171openalex-snapshot
Exploring pyrrolizidine alkaloids in Crotalaria paulina: Isolation and identification of a promising compound
inferred← citeshttps://doi.org/10.1016/j.phytochem.2022.113205openalex-snapshot
Reassignment of the structures of pestalopyrones A–D
inferred← citeshttps://doi.org/10.1016/j.phytochem.2022.113420openalex-snapshot
Jatrophane diterpenoids with cytotoxic activity from the whole plant of Euphorbia heliosocpia L
inferred← citeshttps://doi.org/10.1016/j.phytochem.2023.113936openalex-snapshot
N-containing phenolic compounds from Periplaneta americana with triple negative breast cancer inhibitory activity
inferred← citeshttps://doi.org/10.1016/j.phytochem.2023.113950openalex-snapshot
Structurally diverse rearranged sesquiterpenoids, including a pair of rare tautomers, from the aerial parts of Daphne penicillata
inferred← citeshttps://doi.org/10.1016/j.phytochem.2024.113978openalex-snapshot
9,9′-epoxylignans from Syringa pinnatifolia: A typical case of stereochemical assignment by a quantum chemical calculation with MAEΔΔ parameter
inferred← citeshttps://doi.org/10.1016/j.phytochem.2026.115097openalex-snapshot
Caesalsins A-N, structurally diverse cassane diterpenoids from the seeds of Caesalpinia sinensis and their inhibitory effects on α-glucosidase and anti-inflammatory activities
inferred← citeshttps://doi.org/10.1016/j.phytol.2023.09.006openalex-snapshot
A new alkaloid from Pancratium maritimum - Structure elucidation using computer-assisted structure elucidation (CASE) and evaluation of cytotoxicity and anti-SARS-CoV-2 activity
inferred← citeshttps://doi.org/10.1016/j.tet.2022.133077openalex-snapshot
Computationally assisted structure elucidation of new 2-guanidinoethanesulfonyl sesquiterpenoid alkaloids: Agelasidines G–I from the marine sponge Agelas nakamurai
inferred← citeshttps://doi.org/10.1016/j.tet.2023.133706openalex-snapshot
Chippiine, iboga, cleavamine, vobasine, and cytotoxic bisindole alkaloids from Tabernaemontana polyneura
inferred← citeshttps://doi.org/10.1016/j.tet.2023.133745openalex-snapshot
Nakamusines A−C, new 9-methyladeninium diterpenoid alkaloids from a Formosan marine sponge Agelas nakamurai
inferred← citeshttps://doi.org/10.1016/j.tet.2025.134751openalex-snapshot
Structural revisions of macrocyclic ellagitannin dimers bridged by two hexahydroxydiphenoyl groups
inferred← citeshttps://doi.org/10.1016/j.tetlet.2022.153924openalex-snapshot
Two New Dimeric Benzofuran Diastereomers from the Roots of Eupatorium Heterophyllum
inferred← citeshttps://doi.org/10.1016/j.tetlet.2022.154260openalex-snapshot
Three new highly oxygenated azaphilones from an endophytic fungus Penicillium sp. LZUC-S1
inferred← citeshttps://doi.org/10.1016/s1875-5364(25)60881-8openalex-snapshot
Withanolide derivatives from Physalis angulata var. villosa and their cytotoxic activities
inferred← citeshttps://doi.org/10.1016/s1875-5364(25)60902-2openalex-snapshot
Artificial intelligence in natural products research
inferred← citeshttps://doi.org/10.1016/s1875-5364(25)60929-0openalex-snapshot
Lirispirolides A−L, a new class of sesquiterpene-monoterpene heterodimers with anti-neuroinflammatory activity from the rare medicinal plant Liriodendron chinense
inferred← citeshttps://doi.org/10.1021/acs.accounts.6c00045openalex-snapshot
From Covalent Systems to Bulk Phases: Addressing Structural Complexity with Computational NMR
inferred← citeshttps://doi.org/10.1021/acs.analchem.6c02967openalex-snapshot
Computer-Assisted Analytical Workflows for Natural Product Dereplication, Structure Elucidation, and Bioactivity-Oriented Prioritization
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c00787openalex-snapshot
Structural Requirements for Ga3+ Coordination in Synthetic Analogues of the Siderophore Piscibactin Deduced by Chemical Synthesis and Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.1021/acs.jafc.3c04311openalex-snapshot
UPLC-Q-Orbitrap-MS/MS-Guided Isolation of Bioactive Withanolides from the Fruits of Physalis angulata
inferred← citeshttps://doi.org/10.1021/acs.jafc.4c04728openalex-snapshot
Exploring Brominated Aromatic Butenolides from Aspergillus terreus EGF7-0-1 with Their Antifungal Activities
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01653openalex-snapshot
STX150: A Curated Database for the Development and Validation of DP4+ Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01256openalex-snapshot
Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6c02215openalex-snapshot
Discovery of Monoterpenoid Indole Alkaloids Targeting CCN1 to Suppress Autophagy for the Treatment of Hypoxic Kidney Injury
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.1c01025openalex-snapshot
Seco and Nor-seco Isodhilarane-Type Meroterpenoids from Penicillium purpurogenum and the Configuration Revisions of Related Compounds
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.1c01211openalex-snapshot
Cytotoxic Sesquiterpenoids from Ammoides atlantica Aerial Parts
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.2c01135openalex-snapshot
Computational Structural Revision of Elaeophorbate and Other Triterpenoids with the Help of NAPROC-13. A New Strategy for Structural Revision of Natural Products
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.3c00381openalex-snapshot
Ravidomycin Analogs from Streptomyces sp. Exhibit Altered Antimicrobial and Cytotoxic Selectivity
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.3c00566openalex-snapshot
DP4+App: Finding the Best Balance between Computational Cost and Predictive Capacity in the Structure Elucidation Process by DP4+. Factors Analysis and Automation
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.3c00862openalex-snapshot
A Very Deep Graph Convolutional Network for13C NMR Chemical Shift Calculations with Density Functional Theory Level Performance for Structure Assignment
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.3c01202openalex-snapshot
Evolution-Based Discovery of Polyketide Acylated Valine from a Cytochalasin-Like Gene Cluster in Simplicillium lamelliciola HDN13430
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.4c00709openalex-snapshot
Structurally Diverse Duclauxins from a Coral-Derived Talaromyces sp. and Insight into Determining the Configuration at C-1 of Heptacyclic Duclauxins by 1H NMR
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.4c00852openalex-snapshot
Conformational Sampling in Computational Studies of Natural Products: Why Is It Important?
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.4c01315openalex-snapshot
Unifying the Absolute Configuration of Dibenzopyrrocoline Alkaloids with Relative Configuration Revision of Cryptowolinol and Description of Isocryptaustoline from Cryptocarya oubatchensis
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.5c00033openalex-snapshot
Ohauamines A–D, Structurally Unprecedented Tricyclic Depsi-tripeptides from the New Zealand Ascidian Pycnoclavella kottae
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.5c00578openalex-snapshot
Actinomycetoquinones A–E, Anthraquinone-γ-Pyrones Discovered from Marine-Derived Actinomycetospora sp. Bacterium
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.6c00288openalex-snapshot
Fusaric Acid Analogs and Dimers from Marine-Derived Fusarium sp.: Biosynthetic Insights and Chloramphenicol-Enhanced Antibacterial Activity
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.6c00302openalex-snapshot
Structure-Guided Discovery of Neuroprotective Kromycin-Type Macrolides from Streptomyces narbonensis sp.
inferred← citeshttps://doi.org/10.1021/acs.joc.1c02291openalex-snapshot
DU8+ Computations Reveal a Common Challenge in the Structure Assignment of Natural Products Containing a Carboxylic Anhydride Moiety
inferred← citeshttps://doi.org/10.1021/acs.joc.3c00369openalex-snapshot
Alashanines A–C, Three Quinone-Terpenoid Alkaloids from Syringa pinnatifolia with Cytotoxic Potential by Activation of ERK
inferred← citeshttps://doi.org/10.1021/acs.joc.3c01738openalex-snapshot
Road Map Toward Computer-Guided Total Synthesis of Natural Products. The Dysiherbol A Case Study: What if Serendipity Hadn’t Intervened?
inferred← citeshttps://doi.org/10.1021/acs.joc.4c02979openalex-snapshot
DP4+-Based Stereochemical Reassignment and Total Synthesis of Polyenic Macrolactam Muanlactam
inferred← citeshttps://doi.org/10.1021/acs.joc.5c00600openalex-snapshot
Computationally Assisted Stereochemical Elucidation of Intermediates Encountered En Route to Pyrrole-Imidazole Natural Products: NMR Chemical Shift Calculations Utilizing CREST/DP4+ Applied to Oxidative Spirocyclizations of Tetrahydrobenzimidazoles
inferred← citeshttps://doi.org/10.1021/acs.joc.5c01979openalex-snapshot
Mending Ties with Halogens. HALO–DP4+: An Approach for DP4+ Calculations in Organohalogenated Molecules
inferred← citeshttps://doi.org/10.1021/acs.joc.6c01828openalex-snapshot
Pushing the Boundaries of DP4+: Enhancing the Limits of Structure Elucidation of Natural Products by Means of NMR Parameter Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c05500openalex-snapshot
129 Xe Nuclear Magnetic Resonance in Polymeric Membranes: A Computational Study of the Effect of Pore Size and Void Distribution on the Xenon Chemical Shift
inferred← citeshttps://doi.org/10.1021/acs.orglett.1c02650openalex-snapshot
Synthesis of the C1–C27 Fragment of Stambomycin D Validates Modular Polyketide Synthase-Based Stereochemical Assignments
inferred← citeshttps://doi.org/10.1021/acs.orglett.4c00214openalex-snapshot
Aspongopyrimidine A, a N-Peralkylated Histidine Zwitterion from Aspongopus chinensis against Alzheimer’s Disease Targeting MAPRE3
inferred← citeshttps://doi.org/10.1021/acs.orglett.6c03613openalex-snapshot
Discovery of Three Macrocyclic Diterpenoid Skeletons from Croton laevigatus and Their NF-κB Inhibitory Activity
inferred← citeshttps://doi.org/10.1021/acsomega.3c04947openalex-snapshot
Garbractin A, a Polycyclic Polyprenylated Acylphloroglucinol with a 4,11-dioxatricyclo[4.4.2.01,5]Dodecane Skeleton from Garcinia bracteata Fruits
inferred← citeshttps://doi.org/10.1021/acsomega.3c05349openalex-snapshot
Asymmetric Synthesis of Four Stereoisomers of 2,2-Dimethyl-3-hydroxy-4-(1′-angeloyloxy)-6-acetylchromane from Ageratina grandifolia and Plausible Absolute Stereochemistry of the Natural Product
inferred← citeshttps://doi.org/10.1021/acsomega.3c08357openalex-snapshot
Chemical Constituents fromBerchemia polyphyllavar. Leioclada
inferred← citeshttps://doi.org/10.1021/acsomega.4c07336openalex-snapshot
Lignanamides from the Roots of Metternichia macrocalyx and Their Anti-inflammatory Activity
inferred← citeshttps://doi.org/10.1021/acsomega.5c07923openalex-snapshot
Determination of the Preferred Stereoisomer of Natural Product Bisabolol in Chloroform Solution through Quantum Chemical Calculations of 1 H NMR Chemical Shifts
inferred← citeshttps://doi.org/10.1021/jacs.4c11714openalex-snapshot
Iriomoteolide-1a and -1b: Structure Elucidation by Integrating NMR Spectroscopic Analysis, Theoretical Calculation, and Total Synthesis
inferred← citeshttps://doi.org/10.1021/jacs.5c11010openalex-snapshot
Divergent Total Syntheses of Elisapterane and Relevant Diterpenoids Assisted by In Silico Structure Reassignment
inferred← citeshttps://doi.org/10.1021/jacs.5c19112openalex-snapshot
Collective Total Synthesis of 12 C4-Oxygenated Cladiellins and Structure Elucidation of Cladieunicellin D and Cladielloides A/C
inferred← citeshttps://doi.org/10.1021/jacs.6c05580openalex-snapshot
Total Synthesis of Benthol A: Evidence for a Structure Revision
inferred← citeshttps://doi.org/10.1021/jacs.6c05583openalex-snapshot
Total Synthesis of Benthol A: The Nominal and the Actual Natural Product
inferred← citeshttps://doi.org/10.1039/9781837675630-00001openalex-snapshot
Theory and computation of nuclear shielding
inferred← citeshttps://doi.org/10.1039/9781837678020-00395openalex-snapshot
Computational NMR Spectroscopy of Ionic Liquids
inferred← citeshttps://doi.org/10.1039/bk9781839167898-00306openalex-snapshot
Anisotropic NMR Methods: Orthogonal Verification of Novel and Complex Natural Product Structures
inferred← citeshttps://doi.org/10.1039/d1qo01302eopenalex-snapshot
Hyperbeanone A, a 5,6- seco -spirocyclic polycyclic polyprenylated acylphloroglucinol derivative with an unprecedented skeleton from Hypericum beanii
inferred← citeshttps://doi.org/10.1039/d1qo01635kopenalex-snapshot
Synthesis of the C50 diastereomers of the C33–C51 fragment of stambomycin D
inferred← citeshttps://doi.org/10.1039/d1qo01767eopenalex-snapshot
Asperosin A, a [4 + 2] Diels–Alder cycloaddition polyketide dimer from Aspergillus rugulosa with immunosuppressive activity
inferred← citeshttps://doi.org/10.1039/d2cp04907dopenalex-snapshot
Improving the IR spectra alignment algorithm with spectra deconvolution and combination with Raman or VCD spectroscopy
inferred← citeshttps://doi.org/10.1039/d2ob00053aopenalex-snapshot
Unprecedented diterpenoid dimers with soluble epoxide hydrolase inhibitory effect from Euphorbia fischeriana
inferred← citeshttps://doi.org/10.1039/d2ob00562jopenalex-snapshot
(±)-Walskiiglucinol A, a pair of rearranged acylphloroglucinol derivative enantiomers from Hypericum przewalskii
inferred← citeshttps://doi.org/10.1039/d2qo00983hopenalex-snapshot
Genome mining reveals a new cyclopentane-forming sesterterpene synthase with unprecedented stereo-control
inferred← citeshttps://doi.org/10.1039/d3nj01762aopenalex-snapshot
Combining the power of DP4+ and ANN-PRA analysis on stereochemical assignments: structural validation of bioactive cyclic peroxide from the marine sponge Plakortis angulospiculatus
inferred← citeshttps://doi.org/10.1039/d3np00025gopenalex-snapshot
Machine learning-assisted structure annotation of natural products based on MS and NMR data
inferred← citeshttps://doi.org/10.1039/d3ob00291hopenalex-snapshot
E / Z configurational determination of oximes and related derivatives through quantum mechanics NMR calculations: scope and limitations of the leading probabilistic methods
inferred← citeshttps://doi.org/10.1039/d3ob02077kopenalex-snapshot
Study of heavy atom influence on poly-halogenated compounds using DP4/MM-DP4+/DP4+: insights and trends
inferred← citeshttps://doi.org/10.1039/d3ra01589kopenalex-snapshot
Sinulariaone A: a novel diterpenoid with a 13-membered carbocyclic skeleton from an octocoral Sinularia species
inferred← citeshttps://doi.org/10.1039/d4cc02481hopenalex-snapshot
Stereochemistry of natural products from vibrational circular dichroism
inferred← citeshttps://doi.org/10.1039/d4dd00253aopenalex-snapshot
GLAS: an open-source easily expandable Git-based scheduling architecture for integral lab automation
inferred← citeshttps://doi.org/10.1039/d4np00003jopenalex-snapshot
Molecular insights fast-tracked: AI in biosynthetic pathway research
inferred← citeshttps://doi.org/10.1039/d4np00061gopenalex-snapshot
Configurational assignments of type-I polyketide synthase (PKS)-derived natural products based on spectroscopic and chemical analysis: methodologies and case studies
inferred← citeshttps://doi.org/10.1039/d4ob01959hopenalex-snapshot
Overcoming the ring tension: computational approaches to stereochemical assignments and geometrical insights in small heterocycles
inferred← citeshttps://doi.org/10.1039/d4sc00571fopenalex-snapshot
Cascade reactions of HDDA-benzynes with tethered cyclohexadienones: strain-driven events originating from ortho -annulated benzocyclobutenes
inferred← citeshttps://doi.org/10.1039/d5cc04296hopenalex-snapshot
Structure revision of meroterpenoid natural products enabled by biomimetic total synthesis
inferred← citeshttps://doi.org/10.1039/d5cp03322eopenalex-snapshot
Towards quantitative prediction of proton chemical shifts in imidazolium chloride ionic liquids by computational NMR
inferred← citeshttps://doi.org/10.1039/d5np00025dopenalex-snapshot
Discovery, structure revision, synthesis, and application of all known and even unknown securingine alkaloids
inferred← citeshttps://doi.org/10.1039/d5np00088bopenalex-snapshot
Brief overview of recently reported misassigned natural products and their in silico revisions enabled by DU8ML, a machine learning-augmented DFT computational NMR method
inferred← citeshttps://doi.org/10.1039/d5ob01206fopenalex-snapshot
Ascidiolides, nitrogenous phthalides from the solitary ascidian Ascidia virginea from the Northeastern Atlantic, and structural revision of the closely related ascidines
inferred← citeshttps://doi.org/10.1039/d5ob01323bopenalex-snapshot
Stereochemical revision of brevipetins E and F: ellagitannin dimers with opposite hexahydroxydiphenoyl atropisomerism
inferred← citeshttps://doi.org/10.1039/d6ob00160bopenalex-snapshot
Late-stage chirality generation strategies for the total synthesis of macrocyclic natural products
inferred← citeshttps://doi.org/10.1055/a-2107-4571openalex-snapshot
Synthesis of (2-Aminopyrimidin-4-yl)(pyridin-4-yl)methanone and Derivatives
inferred← citeshttps://doi.org/10.1080/14786419.2022.2056890openalex-snapshot
New and bioactive polyketides from Hawaiian marine-derived fungus Trichoderma sp. FM652
inferred← citeshttps://doi.org/10.1080/14786419.2025.2503017openalex-snapshot
Surfactin derivatives with insecticidal activities from the deep-sea-derived Bacillus atrophaeus NB65
inferred← citeshttps://doi.org/10.1080/14786419.2025.2524065openalex-snapshot
Computational stereochemical assignment of two new diastereoisomeric tetrahydrofuranoid-lignans from the roots of Taxus wallichiana (Taxaceae)
inferred← citeshttps://doi.org/10.1093/nar/gkab941openalex-snapshot
The Natural Products Atlas 2.0: a database of microbially-derived natural products
inferred← citeshttps://doi.org/10.1246/bcsj.20220253openalex-snapshot
GIAO NMR Calculation-Driven Stereochemical Assignment of Marine Macrolide Natural Products: Assessment of the Performance of DP4 and DP4+ Analyses and Assignment of the Relative Configuration of Leptolyngbyalide A–C/Oscillariolide Macrolactone
inferred← citeshttps://doi.org/10.1360/ssv-2024-0027openalex-snapshot
海洋天然产物抗IAV活性及作用机制研究进展
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-tkrq3openalex-snapshot
MESSI: a new method for stereochemical assignment of flexible and polyhydroxylated molecules inspired by wisdom of the crowd theory
inferred← citeshttps://doi.org/10.3389/fchem.2022.885487openalex-snapshot
Novel Triterpenoid Alkaloids With Their Potential Cytotoxic Activity From the Roots of Siraitia grosvenorii
inferred← citeshttps://doi.org/10.3389/fmicb.2022.1046099openalex-snapshot
Antibacterial spirooxindole alkaloids from Penicillium brefeldianum inhibit dimorphism of pathogenic smut fungi
inferred← citeshttps://doi.org/10.3389/fmicb.2022.1051281openalex-snapshot
Antibacterial and β-amyloid precursor protein-cleaving enzyme 1 inhibitory polyketides from the fungus Aspergillus chevalieri
inferred← citeshttps://doi.org/10.3389/fntpr.2023.1122426openalex-snapshot
Machine learning in computational NMR-aided structural elucidation
inferred← citeshttps://doi.org/10.3389/fntpr.2023.1321043openalex-snapshot
Are we still chasing molecules that were never there? The role of quantum chemical simulations of NMR parameters in structural reassignment of natural products
inferred← citeshttps://doi.org/10.3390/ijms24065841openalex-snapshot
Isolation and NMR Scaling Factors for the Structure Determination of Lobatolide H, a Flexible Sesquiterpene from Neurolaena lobata
inferred← citeshttps://doi.org/10.3390/ijms27010337openalex-snapshot
Stereochemical Analysis of Natural Products: Bisindole Alkaloids of the Strychnos-Strychnos Type
inferred← citeshttps://doi.org/10.3390/md20050333openalex-snapshot
Approaches to Configuration Determinations of Flexible Marine Natural Products: Advances and Prospects
inferred← citeshttps://doi.org/10.3390/md21030195openalex-snapshot
Antibacterial Indole Diketopiperazine Alkaloids from the Deep-Sea Cold Seep-Derived Fungus Aspergillus chevalieri
inferred← citeshttps://doi.org/10.3390/md21040240openalex-snapshot
Overexpression of Global Regulator SCrp Leads to the Discovery of New Angucyclines in Streptomyces sp. XS-16
inferred← citeshttps://doi.org/10.3390/md21050308openalex-snapshot
Advanced Methods for Natural Products Discovery: Bioactivity Screening, Dereplication, Metabolomics Profiling, Genomic Sequencing, Databases and Informatic Tools, and Structure Elucidation
inferred← citeshttps://doi.org/10.3390/md22110480openalex-snapshot
Heterologous Expression of Type II PKS Gene Cluster Leads to Diversified Angucyclines in Streptomyces albus J1074
inferred← citeshttps://doi.org/10.3390/md23010044openalex-snapshot
Anthoteibinenes F–Q: New Sesquiterpenes from the Irish Deep-Sea Coral Anthothela grandiflora
inferred← citeshttps://doi.org/10.3390/md23050188openalex-snapshot
Polyketides with a 6/6/6/6 Oxaphenalene Pyranone Skeleton from Marine-Derived Streptomyces sp. HDN150000
inferred← citeshttps://doi.org/10.3390/molecules28010214openalex-snapshot
Epimeric Mixture Analysis and Absolute Configuration Determination Using an Integrated Spectroscopic and Computational Approach—A Case Study of Two Epimers of 6-Hydroxyhippeastidine
inferred← citeshttps://doi.org/10.3390/molecules28020641openalex-snapshot
Isosarcophytoxide Derivatives with a 2,5-Dihydrofuran Moiety from the Soft Coral Sarcophyton cinereum
inferred← citeshttps://doi.org/10.3390/molecules28073222openalex-snapshot
Anti-SARS-CoV-2 Activity and Cytotoxicity of Amaryllidaceae Alkaloids from Hymenocallis littoralis
inferred← citeshttps://doi.org/10.3390/molecules29020302openalex-snapshot
A Rare Benzothiazole Glucoside as a Derivative of ‘Albedo Bluing’ Substance in Citrus Fruit and Its Antioxidant Activity
inferred← citeshttps://doi.org/10.3390/molecules29245942openalex-snapshot
Identification of New Polyacetylenes from Dendropanax morbifera with PPAR-α Activity Study
inferred← citeshttps://doi.org/10.3390/ph19081182openalex-snapshot
False Novelty in Antibacterial Natural-Product Discovery: Rediscovery, Structural Misassignment, and a Checkpoint Framework for Early Verification
inferred← citeshttps://doi.org/10.3390/separations13090265openalex-snapshot
Structural Modification of Naringenin via γ-Irradiation, Chiral Separation, and Evaluation of Anti-Inflammatory Activity
inferred← citeshttps://doi.org/10.47328/ufvbbt.2023.087openalex-snapshot
Cálculos teóricos como ferramenta complementar para a elucidação estrutural do novo alcaloide pirrolizidínico isolado de crotalaria paulina
inferred← citeshttps://doi.org/10.51847/jhpy4wiwpaopenalex-snapshot
Structure Elucidation Should End With a Confidence Statement, Not a Drawing: A Cross-Modal Evidence Ledger for Constitutional, Relative, and Absolute Assignment
inferred← citeshttps://doi.org/10.51847/neg6sb9yyvopenalex-snapshot
How Much Structure Has the Spectrum Actually Proven? A Confidence-Graded Workflow for Combining HRMS, NMR, Chiroptical Data, and Biosynthetic Plausibility
inferred← citeshttps://doi.org/10.71267/mencom.8004openalex-snapshot
Statistical methods in the NMR spectral analysis
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